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Compound Detail

CHEMBL5419067

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Nc1ccc2c(OCCOCCOc3cccc4nc(N)ccc34)cccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5419067
Phase Preclinical
Structure Type MOL
InChI Key WAAWFZAMZGNKQF-UHFFFAOYSA-N
4
Targets
12
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
3.42
ALogP
7
HBA
2
HBD
105.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N4O3
MW 390.44
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.31

Activity Summary

Ki 5 meas. best 6.62
IC50 4 meas. best 5.96
Kd 3 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil cytosol factor 1
CHEMBL1613743
 Ki 6.62 5.98 240.0 5
Neutrophil cytosol factor 1
CHEMBL1613743
 Kd 6.15 5.9833 710.0 3
Cytochrome b-245 heavy chain
CHEMBL1287627
 IC50 5.96 5.72 1100.0 2
Unchecked
CHEMBL612545
 IC50 5.52 5.52 3000.0 1
NADPH oxidase 5
CHEMBL1926497
 IC50 4.02 4.02 95000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil cytosol factor 1 Ki = 240.0 nM 6.62 Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tag... 37857466
Neutrophil cytosol factor 1 Ki = 600.0 nM 6.22 Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tag... 37857466
Neutrophil cytosol factor 1 Kd = 710.0 nM 6.15 Binding affinity to His-tagged human p47phox (151 to 386 residues) expressed in ... 37857466
Neutrophil cytosol factor 1 Kd = 790.0 nM 6.1 Binding affinity to His-tagged human p47phox (151 to 386 residues) expressed in ... 37857466
Cytochrome b-245 heavy chain IC50 = 1100.0 nM 5.96 Inhibition of NOX-2 dependent superoxide generation in PMA-differentiated human ... 37857466
Neutrophil cytosol factor 1 Ki = 1500.0 nM 5.82 Inhibition of Cy5-labeled p22phox (149 to 168 residues) probe binding to His-tag... 37857466
Neutrophil cytosol factor 1 Ki = 1600.0 nM 5.8 Inhibition of Cy5-labeled p22phox (149 to 168 residues) probe binding to His-tag... 37857466
Neutrophil cytosol factor 1 Kd = 2000.0 nM 5.7 Binding affinity to His-tagged human p47phox (151 to 386 residues) expressed in ... 37857466
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of NOX-2 dependent superoxide generation in PMA-stimulated African gr... 37857466
Cytochrome b-245 heavy chain IC50 = 3300.0 nM 5.48 Inhibition of NOX2 (unknown origin) transfected in COS cells assessed as reducti... 37857466
Neutrophil cytosol factor 1 Ki = 3600.0 nM 5.44 Inhibition of Cy5-labeled p22phox (149 to 168 residues) probe binding to His-tag... 37857466
NADPH oxidase 5 IC50 = 95000.0 nM 4.02 Inhibition of NOX5 (unknown origin) transfected in HEK cells assessed as reducti... 37857466

Literature References

PubMed DOI Target Context # Activities
37857466 10.1021/acs.jmedchem.3c01548 Neutrophil cytosol factor 1 14
37857466 10.1021/acs.jmedchem.3c01548 HL-60 8
37857466 10.1021/acs.jmedchem.3c01548 Unchecked 5
37857466 10.1021/acs.jmedchem.3c01548 No relevant target 3
37857466 10.1021/acs.jmedchem.3c01548 Cytochrome b-245 heavy chain 3
37857466 10.1021/acs.jmedchem.3c01548 NADPH oxidase 5 1

Data from ChEMBL 36 via Core Engine